MMsINC Database Search


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MMsINC code: MMs00593158

Type: Neutral
Formula: C₂₁H₁₉NO₄

SMILES:

O=C1CC(CC(=O)C1=CNc1ccc(cc1)C(OC)=O)c1ccccc1

InChI:

InChI=1/C21H19NO4/c1-26-21(25)15-7-9-17(10-8-15)22-13-18-19(23)11-16(12-20(18)24)14-5-3-2-4-6-14/h2-10,13,16,22H,11-12H2,1H3/b18-13-/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.9391 kcal/mol

Physical Properties
Molecular Weight: 349.386 g/mol	logS: -4.12454	SlogP: 3.4848	Reactive groups: 1

Topological Properties
Globularity: 0.037314	Sterimol/B1: 2.7707	Sterimol/B2: 3.69865	Sterimol/B3: 4.46303
Sterimol/B4: 5.54083	Sterimol/L: 20.9709

Surface and Volume Properties
Accessible surface: 625.168	Positive charged surface: 363.212	Negative charged surface: 261.955	Volume: 334.875
Hydrophobic surface: 502.459	Hydrophilic surface: 122.709

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.